2-[3-oxidanylidene-4-(11-sulfanylundecanoyloxy)-1,4-dihydroisoquinolin-2-yl]ethanoic acid

Systemtic Name: 2-[3-oxidanylidene-4-(11-sulfanylundecanoyloxy)-1,4-dihydroisoquinolin-2-yl]ethanoic acid Openeye Name: 2-[3-oxo-4-(11-sulfanylundecanoyloxy)-1,4-dihydroisoquinolin-2-yl]acetic acid CAS Name: 2-[4-(11-mercapto-1-oxoundecoxy)-3-oxo-1,4-dihydroisoquinolin-2-yl]acetic acid IUPAC Name: 2-[3-oxo-4-(11-sulfanylundecanoyloxy)-1,4-dihydroisoquinolin-2-yl]acetic acid Traditional Name: 2-[3-keto-4-(11-mercaptoundecanoyloxy)-1,4-dihydroisoquinolin-2-yl]acetic acid Formula: C22H31NO5S MolecularWeight: 421.55024

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=CC=CC=C2C(C(=O)N1CC(=O)O)OC(=O)CCCCCCCCCCS

Isomeric SMILES

C1C2=CC=CC=C2C(C(=O)N1CC(=O)O)OC(=O)CCCCCCCCCCS

InChI

InChI=1S/C22H31NO5S/c24-19(25)16-23-15-17-11-8-9-12-18(17)21(22(23)27)28-20(26)13-7-5-3-1-2-4-6-10-14-29/h8-9,11-12,21,29H,1-7,10,13-16H2,(H,24,25)